1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

C21H20N4O3S2 — CID 58799218

IUPAC1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCS(=O)Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21
InChIInChI=1S/C21H20N4O3S2/c1-30(28)14-25-17-6-3-2-5-15(17)19(16(13-22)20(25)26)23-8-10-24(11-9-23)21(27)18-7-4-12-29-18/h2-7,12H,8-11,14H2,1H3
InChIKeyGBBJUYHJPHKTAV-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.23
Rot. Bonds4

About 1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 58799218) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID58799218
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCS(=O)Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21
InChIInChI=1S/C21H20N4O3S2/c1-30(28)14-25-17-6-3-2-5-15(17)19(16(13-22)20(25)26)23-8-10-24(11-9-23)21(27)18-7-4-12-29-18/h2-7,12H,8-11,14H2,1H3
InChIKeyGBBJUYHJPHKTAV-UHFFFAOYSA-N
XLogP2.23
TPSA86.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081868
2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081937
2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 58799121
1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081879
2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
CID 21081944
1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081877
1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
CID 59699670
2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,5-naphthyridine-3-carbonitrile
CID 59699676
3-amino-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
CID 71166960
2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid
CID 161053461
1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
CID 59699625
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 58799195

Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 58799218) is 1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is CS(=O)Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21.
What is the InChIKey of 1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is GBBJUYHJPHKTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-30(28)14-25-17-6-3-2-5-15(17)19(16(13-22)20(25)26)23-8-10-24(11-9-23)21(27)18-7-4-12-29-18/h2-7,12H,8-11,14H2,1H3.
What are the key properties of 1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 440.55 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 58799218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).